Molecule card · MolClass #27618
26657927
26657927: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26657927Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27618
- InChIKey
- ILQLITDRYFHAGM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(O)c3ccc1c(CCC2C(C)(CCCC12(C))C(=O)O)c3
- Standard InChI
- InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3CCCCC23
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 20480-67-5#6769
- 2060034#11899
- 2060124#11914
- 2060126#11916
- 3173992#11923
- 2060424#15913
- 3117973#17044
- ZINC03898589#23636
- 47195527#26754
- CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C#155500
- CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C#155501
- CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C#155503
- CC12CCC(O)CC1CCc1ccccc12#155509
- COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12#155540
- CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C#155703
- CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2#155962
- CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O#155983
- CC(C)c1c(O)ccc2c1CCC1C(C)(CO)CCCC12C#156235
- Cc1ccc2CCC3C(C)(CCCC3(C)c2c1)C(O)=O#156319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.151
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26657927